N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide

C12H15ClFNO — CID 114302822

IUPACN-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)CCl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-8-3-4-10(11(14)5-8)12(16)15-7-9(2)6-13/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyJGZQDLLBCLFYTB-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.74
Rot. Bonds4

About N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide

N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide (PubChem CID 114302822) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide
PubChem CID114302822
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC NameN-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)CCl)c(F)c1
InChIInChI=1S/C12H15ClFNO/c1-8-3-4-10(11(14)5-8)12(16)15-7-9(2)6-13/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyJGZQDLLBCLFYTB-UHFFFAOYSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-2-methylpropyl)-2-fluoro-4-hydroxybenzamide
CID 107677629
N-(3-chloro-2-methylpropyl)-5-fluoro-2-methylbenzamide
CID 114302810
N-(2-chloro-2-phenylethyl)-2-fluoro-4-methylbenzamide
CID 114296047
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-fluoro-4-methylbenzamide
CID 119526803
N-(5-chloropentyl)-2-fluoro-4-methylbenzamide
CID 107320953
N-[[4-(chloromethyl)phenyl]methyl]-2-fluoro-4-methylbenzamide
CID 107233356
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-fluoro-4-methylbenzamide
CID 111791703
2-fluoro-4-methyl-N-(5-methylhexyl)benzamide
CID 79790982
N-(4-bromo-2-ethylbutyl)-2-fluoro-4-methylbenzamide
CID 113276417
N-(3-chloro-2-methylpropyl)-2,6-dimethylpyridine-3-carboxamide
CID 114302798
2-fluoro-4-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 112696705
4-bromo-2-fluoro-N-(2-methylbutyl)benzamide
CID 55210019

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide?
The IUPAC name of N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide (CID 114302822) is N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)CCl)c(F)c1.
What is the InChIKey of N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide?
The InChIKey is JGZQDLLBCLFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-8-3-4-10(11(14)5-8)12(16)15-7-9(2)6-13/h3-5,9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide?
N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide has a molecular weight of 243.71 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylpropyl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 114302822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).